1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline

C27H16F2N6O2 — CID 68784579

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C27H16F2N6O2/c1-14-4-6-17-16(8-10-31-22(17)15-5-7-19-20(11-15)37-27(28,29)36-19)21(14)23-18(3-2-9-30-23)24-25-26(34-12-32-24)35-13-33-25/h2-13H,1H3,(H,32,33,34,35)
InChIKeyXHQNOEWMMRONGF-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.93
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline (PubChem CID 68784579) has the molecular formula C27H16F2N6O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline
PubChem CID68784579
Molecular FormulaC27H16F2N6O2
Molecular Weight494.46 g/mol
Exact Mass494.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline
SMILESCc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C27H16F2N6O2/c1-14-4-6-17-16(8-10-31-22(17)15-5-7-19-20(11-15)37-27(28,29)36-19)21(14)23-18(3-2-9-30-23)24-25-26(34-12-32-24)35-13-33-25/h2-13H,1H3,(H,32,33,34,35)
InChIKeyXHQNOEWMMRONGF-UHFFFAOYSA-N
XLogP5.93
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195227
7-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10548259
2-[(E)-2-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]ethenyl]-N,N-dimethylquinazolin-4-amine
CID 46178283
Lut-014
CID 138319775
1-Benzo[1,3]dioxol-5-yl-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049430
1-Benzo[1,3]dioxol-5-yl-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11123617
4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 11156620
6-(3,4-Dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pteridin-2-amine
CID 11488363
1-Benzo[1,3]dioxol-5-yl-2-(5-p-tolyl-pyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 12993019
N-(2-(1H-imidazol-4-yl)ethyl)-6-(benzo[d][1,3]dioxol-5-yl)quinazolin-4-amine
CID 44223954
N-((1H-imidazol-2-yl)methyl)-6-(benzo[d][1,3]dioxol-5-yl)quinazolin-4-amine
CID 44223967

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline (CID 68784579) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline is Cc1ccc2c(-c3ccc4c(c3)OC(F)(F)O4)nccc2c1-c1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline?
The InChIKey is XHQNOEWMMRONGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F2N6O2/c1-14-4-6-17-16(8-10-31-22(17)15-5-7-19-20(11-15)37-27(28,29)36-19)21(14)23-18(3-2-9-30-23)24-25-26(34-12-32-24)35-13-33-25/h2-13H,1H3,(H,32,33,34,35).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline has a molecular weight of 494.46 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-methyl-5-[3-(7H-purin-6-yl)-2-pyridinyl]isoquinoline is sourced from PubChem (CID 68784579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).